ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

C22H24Cl2N2O3 — CID 93490741

IUPACethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)15-6-9-19(10-7-15)25-21(27)17-4-3-11-26(14-17)13-16-5-8-18(23)12-20(16)24/h5-10,12,17H,2-4,11,13-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyXFBXTOXHJPQRLW-KRWDZBQOSA-N
MW435.35 g/mol
LogP5.02
Rot. Bonds6

About ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 93490741) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID93490741
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Nameethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)15-6-9-19(10-7-15)25-21(27)17-4-3-11-26(14-17)13-16-5-8-18(23)12-20(16)24/h5-10,12,17H,2-4,11,13-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyXFBXTOXHJPQRLW-KRWDZBQOSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 43920361
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 93490972
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 93490651
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 93490424
methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43925089
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43925020
ethyl 4-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933247
N-(4-bromo-3-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43924876
ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025808
N-(4-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921563
1-[(2,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43919181
1-[(2,4-dichlorophenyl)methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43919301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 93490741) is ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1.
What is the InChIKey of ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is XFBXTOXHJPQRLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)15-6-9-19(10-7-15)25-21(27)17-4-3-11-26(14-17)13-16-5-8-18(23)12-20(16)24/h5-10,12,17H,2-4,11,13-14H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 435.35 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 93490741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).